tert-butyl N-[3-(1,3-dioxoisoindol-5-yl)-2,3-dihydroxypropyl]carbamate

C16H20N2O6 — CID 170832899

IUPACtert-butyl N-[3-(1,3-dioxoisoindol-5-yl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C16H20N2O6/c1-16(2,3)24-15(23)17-7-11(19)12(20)8-4-5-9-10(6-8)14(22)18-13(9)21/h4-6,11-12,19-20H,7H2,1-3H3,(H,17,23)(H,18,21,22)
InChIKeyNAAWTLDEUVMFCG-UHFFFAOYSA-N
MW336.34 g/mol
LogP0.49
Rot. Bonds4

About tert-butyl N-[3-(1,3-dioxoisoindol-5-yl)-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-(1,3-dioxoisoindol-5-yl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170832899) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is tert-butyl N-[3-(1,3-dioxoisoindol-5-yl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1,3-dioxoisoindol-5-yl)-2,3-dihydroxypropyl]carbamate
PubChem CID170832899
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Nametert-butyl N-[3-(1,3-dioxoisoindol-5-yl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C16H20N2O6/c1-16(2,3)24-15(23)17-7-11(19)12(20)8-4-5-9-10(6-8)14(22)18-13(9)21/h4-6,11-12,19-20H,7H2,1-3H3,(H,17,23)(H,18,21,22)
InChIKeyNAAWTLDEUVMFCG-UHFFFAOYSA-N
XLogP0.49
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2,3-dihydroxy-3-(9-oxofluoren-2-yl)propyl]carbamate
CID 170833141
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831658
tert-butyl N-[3-(9H-fluoren-2-yl)-2,3-dihydroxypropyl]carbamate
CID 170833105
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552
tert-butyl N-[3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832452
tert-butyl N-[3-(4-amino-3-ethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832155
tert-butyl N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170832852
tert-butyl N-[2,3-dihydroxy-3-[3-methyl-4-(trifluoromethyl)phenyl]propyl]carbamate
CID 170832625
2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833249
tert-butyl N-[2,3-dihydroxy-3-(1H-indazol-5-yl)propyl]carbamate
CID 170832269

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1,3-dioxoisoindol-5-yl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1,3-dioxoisoindol-5-yl)-2,3-dihydroxypropyl]carbamate (CID 170832899) is tert-butyl N-[3-(1,3-dioxoisoindol-5-yl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1,3-dioxoisoindol-5-yl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1,3-dioxoisoindol-5-yl)-2,3-dihydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of tert-butyl N-[3-(1,3-dioxoisoindol-5-yl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is NAAWTLDEUVMFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-16(2,3)24-15(23)17-7-11(19)12(20)8-4-5-9-10(6-8)14(22)18-13(9)21/h4-6,11-12,19-20H,7H2,1-3H3,(H,17,23)(H,18,21,22).
What are the key properties of tert-butyl N-[3-(1,3-dioxoisoindol-5-yl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(1,3-dioxoisoindol-5-yl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 336.34 g/mol, XLogP of 0.49, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1,3-dioxoisoindol-5-yl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170832899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).